BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXS

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O S

InChI:

InChI=1S/C13H15NOS/c1-14(13(15)12-3-2-6-16-12)11-8-9-4-5-10(11)7-9/h2-6,9-11H,7-8H2,1H3/t9-,10-,11+/m0/s1

InChIKey:

VKFNIERQIFCMNR-GARJFASQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C1CC2CC1C=C2)C(=O)c3cccs3
OpenEye OEToolkits 2.0.7	CN([C@@H]1C[C@H]2C[C@@H]1C=C2)C(=O)c3cccs3
CACTVS 3.385	CN([C@@H]1C[C@H]2C[C@@H]1C=C2)C(=O)c3sccc3
CACTVS 3.385	CN([CH]1C[CH]2C[CH]1C=C2)C(=O)c3sccc3
ACDLabs 12.01	CN(C(=O)c1cccs1)C1CC2C=CC1C2

Name:

N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methylthiophene-2-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).